8-O-Acetyl shanzhiside methyl ester

Base Information

• Chemical Name: 8-O-Acetyl shanzhiside methyl ester
• CAS No.: 57420-46-9
• Molecular Formula: C19H28O12
• Molecular Weight: 448.42
• Hs Code.: 29389090
• DSSTox Substance ID: DTXSID80206008
• Nikkaji Number: J12.271H
• Wikidata: Q72435813
• Metabolomics Workbench ID: 136406
• ChEMBL ID: CHEMBL463751
• Mol file: 57420-46-9.mol

Synonyms:8-O-acetyl shanzhiside methyl ester;Ac-Shanz-ME

Chemical Property of 8-O-Acetyl shanzhiside methyl ester

Chemical Property:

• Vapor Pressure: 9.42E-19mmHg at 25°C
• Refractive Index: 1.593
• Boiling Point: 634.2 °C at 760 mmHg
• PKA: 12.80±0.70(Predicted)
• Flash Point: 220 °C
• PSA: 181.44000
• Density: 1.52g/cm³
• LogP: -2.46510
• XLogP3: -2
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 7
• Exact Mass: 448.15807632
• Heavy Atom Count: 31
• Complexity: 725

Purity/Quality:

98%,99%, ^*data from raw suppliers

8-O-AcetylshanzhisideMethylEster ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)OC1(CC(C2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O)C
• Isomeric SMILES: CC(=O)O[C@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)C